Materials Data on LiUI6 by Materials Project
LiUI6 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Li1+ is bonded to six I1- atoms to form LiI6 octahedra that share corners with two equivalent UI6 octahedra and edges with two equivalent UI6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Li–I bond distances ranging from 2.90–3.34 Å. U5+ is bonded to six I1- atoms to form UI6 octahedra that share corners with two equivalent LiI6 octahedra and edges with two equivalent LiI6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of U–I bond distances ranging from 2.91–2.95 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in an L-shaped geometry to one Li1+ and one U5+ atom. In the second I1- site, I1- is bonded in an L-shaped geometry to one Li1+ and one U5+ atom. In the third I1- site, I1- is bonded in a linear geometry to one Li1+ and one U5+ atom.